Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 6ycg.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "e8958a5a84e8bb9117e1f9bc84402a89",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 91.24,
    "b": 137.23,
    "c": 82.60,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.700,1.440],
    "number_observations": 1186942,
    "number_observations_unique": 93157,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "R(meas)",
        "value": 0.047
      },
      {
        "type": "R(pim)",
        "value": 0.013
      },
      {
        "type": "I/SigI",
        "value": 27.300
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 12.700
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.480,1.440],
      "number_observations": 61677,
      "number_observations_unique": 6453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.792
        },
        {
          "type": "R(meas)",
          "value": 0.836
        },
        {
          "type": "R(pim)",
          "value": 0.261
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 94.200
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.886
        }
      ]
    },
    {
      "resolution_limits": [45.700,6.460],
      "number_observations": 13542,
      "number_observations_unique": 1156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "R(pim)",
          "value": 0.007
        },
        {
          "type": "I/SigI",
          "value": 74.300
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 11.700
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell
Low resolution limit [Å]	45.700	45.700
High resolution limit [Å]	1.440	6.460
R(merge)	0.0450	0.0230
R(meas)	0.0470	0.0240
R(pim)	0.0130	0.0070
CC(1/2)	1.000	1.000
Completeness [%]	99.6	99.6
Multiplicity	12.7	11.7

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
45.700	-	6.460	0.0230	0.0240	0.0070	1.000	99.6	11.7
1.480	-	1.440	0.7920	0.8360	0.2610	0.886	94.2	9.6